ergo
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#include <stdio.h>
#include <unistd.h>
#include <memory>
#include <limits>
#include "integrals_1el_potential.h"
#include "integrals_2el.h"
#include "memorymanag.h"
#include "grid_reader.h"
#include "dft_common.h"
#include "xc_matrix.h"
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static bool | value_seems_like_nan_or_inf (ergo_real x) |
static bool | compare_matrices (char mat_name, const real *computed, const long double *ref, int sz, ergo_real eps) |
static int | test_small (const IntegralInfo &ii, const char *functional, const Dft::GridParams::RadialScheme &gridScheme, const char *gridSchemeName, const int *charges, const real(*coords)[3], const long double(*XCRef)[2]) |
static int | test_functional (const IntegralInfo &ii, const char *funcName) |
static int | test_small_many () |
int | main (int argc, char *argv[]) |
Tests that the DFT XC matrix construction does not result in "nan" or "inf" values.
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References template_blas_fabs(), and value_seems_like_nan_or_inf().
Referenced by test_small().
int main | ( | int | argc, |
char * | argv[] | ||
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References test_small_many().
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References test_small(), and Dft::GridParams::TURBO.
Referenced by test_small_many().
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References Molecule::addAtom(), BasisInfoStruct::addBasisfuncsForMolecule(), compare_matrices(), dft_get_uxc_mt(), dft_get_xc_mt(), dft_init(), dft_setfunc(), ergo_free(), ergo_new, ERGO_SPREFIX, grid_free_files(), grid_set_tmpdir(), Functional_::is_gga, BasisInfoStruct::noOfBasisFuncs, Dft::GridParams::radialGridScheme, selected_func, template_blas_fabs(), and value_seems_like_nan_or_inf().
Referenced by test_functional().
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References test_functional().
Referenced by main().
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Referenced by compare_matrices(), and test_small().